4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 695580
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(c1ccc(c2nc(c3c(nc(cc3)C)C)ccn2)cc1)N(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-5-10-17(14(2)21-13)18-11-12-20-19(22-18)15-6-8-16(9-7-15)26(24,25)23(3)4/h5-12H,1-4H3
• InChIKey: KZBQPXUGRJIOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzenesulfonamide
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2623227
• LogD (pH = 7.4): 2.739912
• Log P: 2.7513702
• 摩尔折射率: 111.875 cm^3
• 极化性: 41.359806 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 3